Exact time-dependent density functional theory for impurity models

Peter Schmitteckert; Michael Dzierzawa; Peter Schwab

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Exact time-dependent density functional theory for impurity models

机译：杂质模型的精确时变密度泛函理论

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We employ the density matrix renormalization group to construct the exact time-dependent exchange-correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely long-ranged exchange-correlation potential which is built up instantly after switching on the voltage. Our result demonstrates the fundamental difficulties of transport calculations based on time-dependent density functional theory. While formally the approach works, important information can be missing in the ground-state functionals and may be hidden in the usually unknown non-equilibrium functionals.

机译：我们使用密度矩阵重归一化组来构造具有施加的传输电压的杂质模型的确切时间相关交换相关势。即使是短距离相互作用，我们也会发现无限远距离的交换相关电位，该电位在接通电压后立即建立。我们的结果证明了基于时变密度泛函理论的输运计算的基本困难。尽管该方法正式起作用，但重要信息可能会在基态功能中丢失，并可能隐藏在通常未知的非平衡功能中。

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《Physical chemistry chemical physics: PCCP》 |2013年第15期|共5页
作者
Peter Schmitteckert; Michael Dzierzawa; Peter Schwab;
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2. 杂质对黄铁矿电子性质及反应活性影响的密度泛函理论研究 [J] . 李玉琼, 陈建华, 陈晔, 中国有色金属学报：英文版 . 2011,第008期
3. Exact time-dependent density functional theory for impurity models [J] . Peter Schmitteckert, Michael Dzierzawa, Peter Schwab Physical chemistry chemical physics: PCCP . 2013,第15期

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Exact time-dependent density functional theory for impurity models

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